MMsINC Database Search


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MMsINC code: MMs02169304

Type: Ionized
Formula: C₁₂H₁₃FNO₂S-

SMILES:

S1C(C)(C)C(NC1c1ccc(F)cc1)C(=O)[O-]

InChI:

InChI=1/C12H14FNO2S/c1-12(2)9(11(15)16)14-10(17-12)7-3-5-8(13)6-4-7/h3-6,9-10,14H,1-2H3,(H,15,16)/p-1/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0693 kcal/mol

Physical Properties
Molecular Weight: 254.305 g/mol	logS: -3.35252	SlogP: 1.1533	Reactive groups: 0

Topological Properties
Globularity: 0.131963	Sterimol/B1: 2.4013	Sterimol/B2: 3.45005	Sterimol/B3: 4.74108
Sterimol/B4: 5.46217	Sterimol/L: 12.862

Surface and Volume Properties
Accessible surface: 429.8	Positive charged surface: 207.233	Negative charged surface: 222.567	Volume: 227.75
Hydrophobic surface: 284.477	Hydrophilic surface: 145.323

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02169303
MAYBRIDGE-ZINC04343039